3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

C23H26N4OS2 — CID 21234602

About 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile

3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (PubChem CID 21234602) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
• PubChem CID: 21234602
• Molecular Formula: C23H26N4OS2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.15
• IUPAC Name: 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
• SMILES: CC/N=C1/S/C(=C\c2cc(C)n(-c3c(C#N)sc4c3CCCC4)c2C)C(=O)N1CC
• InChI: InChI=1S/C23H26N4OS2/c1-5-25-23-26(6-2)22(28)19(30-23)12-16-11-14(3)27(15(16)4)21-17-9-7-8-10-18(17)29-20(21)13-24/h11-12H,5-10H2,1-4H3/b19-12-,25-23+
• InChIKey: LSXRYCIZCARWPO-UNUVPQTFSA-N
• XLogP: 5.22
• TPSA: 61.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?

The IUPAC name of 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile (CID 21234602) is 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile.

What is the SMILES notation for 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?

The canonical SMILES for 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is CC/N=C1/S/C(=C\c2cc(C)n(-c3c(C#N)sc4c3CCCC4)c2C)C(=O)N1CC.

What is the InChIKey of 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?

The InChIKey is LSXRYCIZCARWPO-UNUVPQTFSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-5-25-23-26(6-2)22(28)19(30-23)12-16-11-14(3)27(15(16)4)21-17-9-7-8-10-18(17)29-20(21)13-24/h11-12H,5-10H2,1-4H3/b19-12-,25-23+.

What are the key properties of 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile?

3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile has a molecular weight of 438.62 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(Z)-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 21234602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).